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	hartrees
Energy at 0K	-193.947114
Energy at 298.15K	-193.954784
Nuclear repulsion energy	157.112729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3380	3051	7.11
2	A	3304	2982	12.22
3	A	3301	2979	9.73
4	A	3263	2945	49.11
5	A	3256	2939	50.30
6	A	3197	2885	28.14
7	A	3190	2879	25.83
8	A	3171	2862	53.99
9	A	2222	2005	47.65
10	A	1631	1472	3.00
11	A	1625	1466	1.47
12	A	1624	1466	4.97
13	A	1612	1455	0.66
14	A	1555	1403	3.56
15	A	1500	1354	23.82
16	A	1474	1331	0.07
17	A	1401	1265	0.25
18	A	1237	1117	0.65
19	A	1209	1091	3.31
20	A	1180	1065	4.22
21	A	1122	1013	0.77
22	A	1067	963	0.20
23	A	1001	904	57.26
24	A	998	901	14.75
25	A	902	814	1.21
26	A	853	770	2.03
27	A	689	622	4.20
28	A	578	521	2.90
29	A	395	356	2.51
30	A	371	335	6.15
31	A	274	248	0.01
32	A	167	150	0.20
33	A	105	95	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	1.367	0.513	-0.000
C2	1.529	-1.003	0.000
C3	-0.064	1.003	0.001
C4	-1.126	0.260	-0.001
C5	-2.196	-0.474	0.000
H6	1.870	0.935	-0.869
H7	1.871	0.936	0.867
H8	1.069	-1.446	0.877
H9	2.580	-1.271	-0.001
H10	1.067	-1.447	-0.875
H11	-0.205	2.074	0.002
H12	-2.655	-0.789	0.921
H13	-2.658	-0.788	-0.920

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5252	1.5125	2.5066	3.6973	1.0883	1.0883	2.1678	2.1576	2.1679	2.2150	4.3271	4.3287
C2	1.5252		2.5618	2.9404	3.7620	2.1515	2.1516	1.0848	1.0853	1.0848	3.5318	4.2891	4.2915
C3	1.5125	2.5618		1.2970	2.5939	2.1209	2.1210	2.8376	3.4877	2.8376	1.0795	3.2825	3.2841
C4	2.5066	2.9404	1.2970		1.2969	3.1915	3.1932	2.9159	4.0106	2.9140	2.0343	2.0705	2.0707
C5	3.6973	3.7620	2.5939	1.2969		4.3896	4.3909	3.5176	4.8424	3.5157	3.2332	1.0764	1.0764
H6	1.0883	2.1515	2.1209	3.1915	4.3896		1.7353	3.0596	2.4749	2.5141	2.5215	5.1622	4.8443
H7	1.0883	2.1516	2.1210	3.1932	4.3909	1.7353		2.5140	2.4751	3.0597	2.5204	4.8442	5.1648
H8	2.1678	1.0848	2.8376	2.9159	3.5176	3.0596	2.5140		1.7569	1.7525	3.8444	3.7816	4.1891
H9	2.1576	1.0853	3.4877	4.0106	4.8424	2.4749	2.4751	1.7569		1.7568	4.3525	5.3377	5.3398
H10	2.1679	1.0848	2.8376	2.9140	3.5157	2.5141	3.0597	1.7525	1.7568		3.8451	4.1849	3.7826
H11	2.2150	3.5318	1.0795	2.0343	3.2332	2.5215	2.5204	3.8444	4.3525	3.8451		3.8786	3.8801
H12	4.3271	4.2891	3.2825	2.0705	1.0764	5.1622	4.8442	3.7816	5.3377	4.1849	3.8786		1.8413
H13	4.3287	4.2915	3.2841	2.0707	1.0764	4.8443	5.1648	4.1891	5.3398	3.7826	3.8801	1.8413

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.194	C1	C2	H9	110.349
C1	C2	H10	111.201	C1	C3	C4	126.125
C1	C3	H11	116.422	C2	C1	C3	114.982
C2	C1	H6	109.686	C2	C1	H7	109.691
C3	C1	H6	108.161	C3	C1	H7	108.165
C3	C4	C5	179.479	C4	C3	H11	117.453
C4	C5	H12	121.198	C4	C5	H13	121.215
H6	C1	H7	105.738	H8	C2	H9	108.111
H8	C2	H10	107.751	H9	C2	H10	108.109
H12	C5	H13	117.587

All results from a given calculation for C₅H₈ (1,2-Pentadiene)

using model chemistry: HF/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken	CHELPG
1	C	-0.221	0.396
2	C	-0.338	-0.240
3	C	-0.236	-0.381
4	C	0.142	0.161
5	C	-0.389	-0.483
6	H	0.124	-0.057
7	H	0.124	-0.057
8	H	0.121	0.055
9	H	0.112	0.038
10	H	0.121	0.055
11	H	0.150	0.143
12	H	0.145	0.185
13	H	0.145	0.185

	x	y	z	Total
	0.388	0.085	0.001	0.397
CHELPG
AIM
ESP

	x	y	z
x	10.726	2.556	0.002
y	2.556	7.184	0.001
z	0.002	0.001	5.375

<r²>	144.720
(<r²>)^1/2	12.030

All results from a given calculation for C5H8 (1,2-Pentadiene)

using model chemistry: HF/6-31G**

States and conformations

All results from a given calculation for C₅H₈ (1,2-Pentadiene)